Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.3481,1.7284,.8085;-2.0703,.1262,.0231;-1.0392,-1.136,-.1158;3.3237,-.0653,.782;-3.212,-.6222,.8683;3.1162,-.7974,-1.3236;-2.6778,.3118,-1.4917;4.7432,.1758,.6315;-3.3849,1.5239,-1.9036;.2199,-1.0581,-.6714;5.5149,-1.1109,.8422;5.1009,1.2372,1.6493;-4.75,1.7005,-1.268;1.2137,-.6642,.134;2.6241,-.537,-.2454;.2475,-1.4876,-2.0904;-3.0209,-.9358,2.2514;4.9308,.5629,-.3721;-3.4756,1.4784,-2.9884;-2.748,2.3795,-1.6816;-3.0288,-.5375,-1.9213;6.5821,-.9134,.7389;5.2512,-1.8756,.1119;5.3445,-1.5131,1.8419;6.1602,1.4794,1.5624;4.9202,.8954,2.6695;4.5382,2.1562,1.4844;-4.675,1.8352,-.1879;-5.2425,2.5838,-1.6762;-5.3922,.8402,-1.4604;.967,-.4017,1.1542;1.2534,-1.5931,-2.477;-.2879,-.7651,-2.7095;-.2703,-2.4427,-2.1952;-2.6611,-.0694,2.8073;-3.9893,-1.233,2.6452;-2.3177,-1.7598,2.3728; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1592.4754480544 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.277e-05 Time for diagonalization 0.274 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.418 sec 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.3481,1.7284,.8085;-2.0703,.1262,.0231;-1.0392,-1.136,-.1158;3.3237,-.0653,.782;-3.212,-.6222,.8683;3.1162,-.7974,-1.3236;-2.6778,.3118,-1.4917;4.7432,.1758,.6315;-3.3849,1.5239,-1.9036;.2199,-1.0581,-.6714;5.5149,-1.1109,.8422;5.1009,1.2372,1.6493;-4.75,1.7005,-1.268;1.2137,-.6642,.134;2.6241,-.537,-.2454;.2475,-1.4876,-2.0904;-3.0209,-.9358,2.2514;4.9308,.5629,-.3721;-3.4756,1.4784,-2.9884;-2.748,2.3795,-1.6816;-3.0288,-.5375,-1.9213;6.5821,-.9134,.7389;5.2512,-1.8756,.1119;5.3445,-1.5131,1.8419;6.1602,1.4794,1.5624;4.9202,.8954,2.6695;4.5382,2.1562,1.4844;-4.675,1.8352,-.1879;-5.2425,2.5838,-1.6762;-5.3922,.8402,-1.4604;.967,-.4017,1.1542;1.2534,-1.5931,-2.477;-.2879,-.7651,-2.7095;-.2703,-2.4427,-2.1952;-2.6611,-.0694,2.8073;-3.9893,-1.233,2.6452;-2.3177,-1.7598,2.3728; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.3481,1.7284,.8085;-2.0703,.1262,.0231;-1.0392,-1.136,-.1158;3.3237,-.0653,.782;-3.212,-.6222,.8683;3.1162,-.7974,-1.3236;-2.6778,.3118,-1.4917;4.7432,.1758,.6315;-3.3849,1.5239,-1.9036;.2199,-1.0581,-.6714;5.5149,-1.1109,.8422;5.1009,1.2372,1.6493;-4.75,1.7005,-1.268;1.2137,-.6642,.134;2.6241,-.537,-.2454;.2475,-1.4876,-2.0904;-3.0209,-.9358,2.2514;4.9308,.5629,-.3721;-3.4756,1.4784,-2.9884;-2.748,2.3795,-1.6816;-3.0288,-.5375,-1.9213;6.5821,-.9134,.7389;5.2512,-1.8756,.1119;5.3445,-1.5131,1.8419;6.1602,1.4794,1.5624;4.9202,.8954,2.6695;4.5382,2.1562,1.4844;-4.675,1.8352,-.1879;-5.2425,2.5838,-1.6762;-5.3922,.8402,-1.4604;.967,-.4017,1.1542;1.2534,-1.5931,-2.477;-.2879,-.7651,-2.7095;-.2703,-2.4427,-2.1952;-2.6611,-.0694,2.8073;-3.9893,-1.233,2.6452;-2.3177,-1.7598,2.3728; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2233 GEPOL Volume 1997.6436 GEPOL Surface-area 1162.9479 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.52010310 1592.47544805 -3080.99555115 -5210.87796400 2129.88241284 -0.02981995 -2972.25276454 1483.73266144 2.00322662 75.000048567051 75.000048567051 150.000097134102 -107.349085933265 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.2636 -2103.1001 -524.6955 -524.5909 -524.3582 -523.0411 -392.7826 -283.4767 -282.2810 -281.2435 -280.9043 -280.4151 -279.8105 -279.4963 -279.1816 -279.1714 -279.1060 -217.8530 -184.3482 -162.1597 -162.0077 -162.0009 -134.1024 -134.0719 -134.0312 -33.5224 -33.0033 -31.7595 -31.0179 -28.1996 -25.4098 -24.7825 -23.7002 -23.0007 -22.7322 -22.1358 -21.8705 -20.9655 -20.0952 -19.5410 -18.1312 -17.9221 -17.2558 -16.9669 -16.7743 -16.1297 -15.8383 -15.7547 -15.5973 -15.2100 -15.0514 -14.8152 -14.4531 -14.3296 -13.9688 -13.8509 -13.6374 -13.3961 -13.1788 -13.0731 -13.0274 -12.7134 -12.5786 -12.2772 -12.0012 -11.9560 -11.6276 -11.5435 -11.3005 -10.9509 -10.4473 -10.1525 -9.7361 -9.3061 -9.0812 0.7988 3.0216 3.2777 3.5339 3.6930 3.8738 4.0644 4.1575 4.2691 4.4711 4.6042 4.6860 4.8136 4.9048 5.0855 5.1187 5.4542 5.4961 5.5669 5.6795 5.8264 5.8515 6.0068 6.0212 6.0985 6.1940 6.4374 6.5000 6.6085 6.7463 6.8990 7.1116 7.2487 7.3360 7.4968 7.6610 7.8943 8.1017 8.1271 8.2230 8.4461 8.6002 8.7687 8.9853 9.0514 9.2243 9.3468 9.4841 9.6754 9.6929 9.8250 10.2551 10.5297 10.6391 10.6792 10.9372 11.0846 11.2817 11.4198 11.6584 11.8118 11.9640 12.1633 12.3599 12.5794 12.7608 13.0177 13.0843 13.1259 13.2091 13.4310 13.5337 13.7034 13.7632 13.8299 13.9904 14.0808 14.1137 14.2187 14.2998 14.3608 14.5390 14.6348 14.7166 14.8038 14.8836 15.0385 15.1394 15.1757 15.1955 15.3240 15.4432 15.5333 15.5991 15.7631 15.9216 16.1022 16.2019 16.2972 16.3397 16.7116 16.8307 17.2087 17.3126 17.4295 17.5072 17.8489 18.0786 18.2087 18.3950 18.7380 18.9482 19.0685 19.2915 19.4581 19.6501 19.7530 20.0098 20.1383 20.4158 20.6129 20.7032 21.1468 21.2352 21.4483 21.8102 22.0957 22.2746 22.5193 22.9377 23.1394 23.3402 23.4059 23.7606 23.9635 24.0928 24.4235 24.7376 24.9926 25.1997 25.3335 25.5232 25.5597 25.8874 25.9793 26.1508 26.4283 26.6287 26.7917 26.8632 27.1033 27.3494 27.4409 27.6259 27.7624 27.8524 27.9355 27.9919 28.1131 28.3887 28.5996 28.7039 28.8226 28.9110 29.1346 29.1797 29.3221 29.7487 29.8214 29.9664 30.0836 30.3765 30.6911 30.8961 31.1623 31.1974 31.5597 31.6439 31.8043 32.1151 32.2858 32.3189 32.5689 32.6924 32.7878 32.9584 33.2115 33.4858 33.9742 34.1824 34.2391 34.4368 34.6040 34.8206 34.8645 35.1118 35.2540 35.3818 35.8901 36.0911 36.3947 36.7222 36.8744 36.9936 37.2246 37.4442 37.5668 37.8181 38.1374 38.5241 38.5934 38.6882 39.2397 39.2777 39.4896 39.7454 39.9183 40.1921 40.3158 40.5436 40.7717 40.9251 41.0335 41.3233 41.4160 41.4649 41.5378 41.6955 41.7709 41.9711 42.0269 42.1816 42.2633 42.4174 42.6123 42.7129 42.8333 42.9140 43.0462 43.2681 43.3502 43.5276 43.7802 43.9378 44.0462 44.1113 44.4082 44.5100 44.6302 44.7845 44.9858 45.1460 45.3431 45.4297 45.6300 46.0604 46.1634 46.2659 46.5099 46.5280 46.6988 46.8861 47.0828 47.5871 47.8768 48.0136 48.0873 48.2674 48.5020 48.7699 49.0102 49.2456 49.3022 49.5694 49.8168 50.4517 50.7783 50.9686 51.3814 51.8036 52.3200 52.4233 52.6047 53.1523 53.2046 53.7291 53.9912 54.3282 54.9948 55.2783 55.6379 55.8882 56.1560 56.7431 56.7967 57.1191 57.4342 57.5405 57.8575 58.0913 58.5991 58.8353 58.9964 59.2482 59.5782 59.8770 60.1292 60.5167 60.7140 61.0080 61.2694 61.6513 61.9921 62.0493 62.3022 62.8426 63.0334 63.4070 63.7190 64.1000 64.3671 64.6068 64.9121 65.6060 66.0304 66.6265 66.8170 67.1583 67.4384 68.3411 68.5018 68.9105 69.0311 69.5751 69.7590 70.3106 70.3619 70.5845 71.0031 71.2536 71.5637 71.7714 71.8549 72.2521 72.4090 72.6077 72.6335 72.8496 73.1375 73.3879 73.7754 74.0291 74.4233 74.5349 75.0234 75.1177 75.4565 75.8142 76.1595 76.3767 76.8843 77.2290 77.3399 77.4130 77.7702 78.3294 78.6780 78.8282 78.9573 79.0838 79.1909 79.3634 79.3914 79.5750 79.7641 80.0797 80.3567 80.5424 80.7266 80.9830 81.1558 81.3839 81.4430 81.7506 81.9041 82.0443 82.3780 82.4308 82.5803 82.7450 83.0549 83.2634 83.5484 83.7060 83.8665 84.1502 84.3101 84.5665 84.7914 84.9010 85.0875 85.2265 85.4288 85.5090 85.5766 85.9456 86.1758 86.3518 86.4716 86.7823 86.8601 87.1356 87.3542 87.6693 87.7140 87.9814 88.2616 88.4759 88.6964 88.7244 88.8505 89.0453 89.2306 89.3548 89.6378 90.0158 90.1363 90.4194 90.6007 90.7975 90.8774 91.1892 91.4374 91.6938 92.0650 92.4804 92.8409 93.0481 93.3691 93.4286 93.6397 93.8978 94.0807 94.1782 94.5537 94.8741 95.0471 95.3578 95.4363 95.6552 96.3339 96.6142 96.7952 96.9260 97.0824 97.3868 97.5076 97.6518 97.8620 97.9012 98.0426 98.1986 98.3859 98.5516 98.9585 99.2374 99.5008 99.8364 99.9399 99.9893 100.3907 100.6670 100.8163 100.9178 101.0016 101.1570 101.3246 101.6762 101.6877 101.8812 102.3181 102.4961 102.7929 102.9460 103.1931 103.6352 103.7445 103.8709 104.1942 104.9228 105.3430 105.6055 105.7750 105.9322 106.1906 106.2561 106.3869 107.1798 107.3423 107.5353 107.6212 107.7623 107.9772 108.3244 108.5385 108.6844 109.0454 109.2292 109.5479 109.5643 110.0907 110.0936 110.5219 110.5583 110.9946 111.1777 111.3566 111.8160 111.8306 112.0633 112.4368 112.6728 112.7471 112.8501 113.1402 113.2857 113.3442 113.6389 113.7654 113.8065 114.2798 114.3221 114.4739 114.5893 114.8351 114.9999 115.1338 115.2316 115.4551 115.5600 115.7941 116.0830 116.2590 116.4359 116.8461 116.9578 117.3501 117.6214 117.7630 118.1293 118.6774 118.8015 118.9509 119.2712 119.6252 119.8061 120.1548 120.4492 120.8392 120.8658 121.1227 121.2269 121.6027 122.0564 122.2387 123.1181 123.3461 124.0968 124.3619 124.8424 124.9646 125.5199 125.6081 126.0268 126.4616 126.8446 126.8541 126.9921 127.5084 128.0555 128.1915 128.3213 128.6177 128.9481 129.1145 130.1614 130.6601 130.8242 131.0796 131.6782 131.9494 132.3327 132.7710 132.8808 132.9763 133.6101 133.7050 134.2137 134.2531 134.5656 135.4255 135.4856 135.9824 136.3713 136.8288 136.8903 137.1872 137.4611 137.7269 138.1663 138.5976 139.1806 139.4262 139.6885 140.1646 140.4099 141.0063 141.4102 141.6832 142.2789 142.4424 142.6464 143.3488 143.4924 143.5349 143.8653 144.1965 144.5801 144.7532 145.0224 145.3842 145.5106 145.6403 145.7975 146.4505 146.5963 147.1013 147.2430 147.4024 147.5179 147.5572 147.8450 147.9047 148.5824 148.6018 148.6834 148.7964 148.9477 149.1744 149.3436 149.4677 149.9179 150.3555 150.7990 151.2352 151.3805 151.7920 152.2139 152.3376 152.5928 152.6579 153.0843 153.4453 153.5995 153.6424 154.3472 154.4111 154.6479 154.8620 155.0184 155.4512 155.7072 155.8410 156.2725 156.9700 157.2977 157.3824 157.4868 157.8125 158.1482 158.5912 158.7584 158.9338 159.2358 159.9597 161.3217 161.8237 162.6365 163.1164 165.0115 166.2348 166.9496 167.9325 168.4568 169.6760 171.5152 172.0384 172.4990 173.3542 173.7095 176.5863 176.8199 178.4302 178.6662 180.1791 180.7753 182.2476 183.1111 183.2822 184.8680 185.7652 186.6895 187.0211 187.2819 187.6234 187.8927 189.6428 190.3703 191.2546 191.8092 193.3490 194.0235 195.2186 195.7836 196.3978 198.0529 198.7709 199.5937 201.7536 205.2232 207.1235 215.2613 226.9871 229.0037 247.1468 248.1075 259.7196 446.2011 522.3716 622.0581 631.2921 636.6977 639.2526 642.1318 642.4767 645.8738 646.4078 647.7500 648.6344 894.1168 1198.5504 1201.0877 1205.6223 1212.4553 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.473564 0.733446 -0.366009 -0.296636 -0.357630 -0.511608 -0.279344 0.157870 -0.027888 0.268922 -0.261177 -0.252364 -0.242056 -0.296344 0.526881 -0.240896 -0.105540 0.065289 0.095526 0.088563 0.167080 0.097683 0.092700 0.090562 0.091131 0.089541 0.096801 0.073020 0.091972 0.085538 0.120097 0.108599 0.106225 0.113098 0.099544 0.129210 0.121757 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 16.4736 14.2666 8.3660 8.2966 8.3576 8.5116 7.2793 5.8421 6.0279 5.7311 6.2612 6.2524 6.2421 6.2963 5.4731 6.2409 6.1055 0.9347 0.9045 0.9114 0.8329 0.9023 0.9073 0.9094 0.9089 0.9105 0.9032 0.9270 0.9080 0.9145 0.8799 0.8914 0.8938 0.8869 0.9005 0.8708 0.8782 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4736 0.7334 -0.3660 -0.2966 -0.3576 -0.5116 -0.2793 0.1579 -0.0279 0.2689 -0.2612 -0.2524 -0.2421 -0.2963 0.5269 -0.2409 -0.1055 0.0653 0.0955 0.0886 0.1671 0.0977 0.0927 0.0906 0.0911 0.0895 0.0968 0.0730 0.0920 0.0855 0.1201 0.1086 0.1062 0.1131 0.0995 0.1292 0.1218 1.9656 5.4311 2.0973 2.1339 2.0712 1.9839 3.1431 3.8123 3.8929 3.6868 3.9090 3.9316 3.8998 3.9480 4.0934 3.9575 3.8366 1.0224 0.9978 1.0184 1.0190 1.0055 1.0170 1.0066 1.0051 1.0068 1.0084 1.0166 1.0099 1.0056 1.0411 1.0324 1.0106 1.0031 1.0074 0.9889 0.9907 1.9656 5.4311 2.0973 2.1339 2.0712 1.9839 3.1431 3.8123 3.8929 3.6868 3.9090 3.9316 3.8998 3.9480 4.0934 3.9575 3.8366 1.0224 0.9978 1.0184 1.0190 1.0055 1.0170 1.0066 1.0051 1.0068 1.0084 1.0166 1.0099 1.0056 1.0411 1.0324 1.0106 1.0031 1.0074 0.9889 0.9907 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8044 1.0564 1.1684 1.2234 0.8661 0.8324 1.1960 0.8749 1.8093 0.9004 0.9583 0.9580 0.9597 1.0024 0.9490 0.9878 0.9992 1.7419 0.9656 0.9855 0.9882 0.9850 0.9857 0.9864 0.9935 0.9814 0.9898 0.9924 1.0662 0.9921 0.9921 0.9618 0.9780 0.9715 0.9760 0.9810 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.016288389 -1488.536391487702 7.51421 -8.68181 -1.16760 0.26628 -1.15866 -0.89238 -0.36257 0.15748 -0.20509 1.48381 3.77154